tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C42H59N7O9 — CID 165119071

About tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165119071) has the molecular formula C42H59N7O9 and a molecular weight of 805.97 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 165119071
• Molecular Formula: C42H59N7O9
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.44
• IUPAC Name: tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2ccc(C(=O)Nc3ccc(CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)cc2)CC1
• InChI: InChI=1S/C42H59N7O9/c1-39(2,3)55-35(51)45-33(46-36(52)56-40(4,5)6)43-24-21-27-13-19-31(20-14-27)44-32(50)30-17-15-28(16-18-30)29-22-25-49(26-23-29)34(47-37(53)57-41(7,8)9)48-38(54)58-42(10,11)12/h13-20,22H,21,23-26H2,1-12H3,(H,44,50)(H,47,48,53,54)(H2,43,45,46,51,52)
• InChIKey: RQILOMRRXOELSE-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 198.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165119071) is tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2ccc(C(=O)Nc3ccc(CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)cc2)CC1.

What is the InChIKey of tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is RQILOMRRXOELSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N7O9/c1-39(2,3)55-35(51)45-33(46-36(52)56-40(4,5)6)43-24-21-27-13-19-31(20-14-27)44-32(50)30-17-15-28(16-18-30)29-22-25-49(26-23-29)34(47-37(53)57-41(7,8)9)48-38(54)58-42(10,11)12/h13-20,22H,21,23-26H2,1-12H3,(H,44,50)(H,47,48,53,54)(H2,43,45,46,51,52).

What are the key properties of tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 805.97 g/mol, XLogP of 7.79, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165119071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).